CID 287025

Nsc146413

Structural Information

Molecular Formula
C8H7F7O4S
SMILES
C(C(C(C(C(F)(F)F)(F)F)(F)F)SCC(=O)O)C(=O)O
InChI
InChI=1S/C8H7F7O4S/c9-6(10,7(11,12)8(13,14)15)3(1-4(16)17)20-2-5(18)19/h3H,1-2H2,(H,16,17)(H,18,19)
InChIKey
FRXPVVIRFRGXMQ-UHFFFAOYSA-N
Compound name
3-(carboxymethylsulfanyl)-4,4,5,5,6,6,6-heptafluorohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

331.99533 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00261 157.8
[M+Na]+ 354.98455 163.6
[M-H]- 330.98805 146.0
[M+NH4]+ 350.02915 169.6
[M+K]+ 370.95849 160.8
[M+H-H2O]+ 314.99259 147.7
[M+HCOO]- 376.99353 159.0
[M+CH3COO]- 391.00918 200.7
[M+Na-2H]- 352.97000 156.0
[M]+ 331.99478 149.7
[M]- 331.99588 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.